6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid

C32H28BrN3O6S2 — CID 167174615

IUPAC6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2o1
InChIInChI=1S/C32H28BrN3O6S2/c33-25-13-19-43-30(25)31(37)35-17-15-34(16-18-35)26-8-4-5-9-27(26)36(14-12-22-6-2-1-3-7-22)44(40,41)24-11-10-23-20-29(32(38)39)42-28(23)21-24/h1-11,13,19-21H,12,14-18H2,(H,38,39)
InChIKeyQYAFOKQOWGHHMZ-UHFFFAOYSA-N
MW694.63 g/mol
LogP6.36
Rot. Bonds9

About 6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid

6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid (PubChem CID 167174615) has the molecular formula C32H28BrN3O6S2 and a molecular weight of 694.63 g/mol. Its IUPAC name is 6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
PubChem CID167174615
Molecular FormulaC32H28BrN3O6S2
Molecular Weight694.63 g/mol
Exact Mass693.06
IUPAC Name6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1cc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2o1
InChIInChI=1S/C32H28BrN3O6S2/c33-25-13-19-43-30(25)31(37)35-17-15-34(16-18-35)26-8-4-5-9-27(26)36(14-12-22-6-2-1-3-7-22)44(40,41)24-11-10-23-20-29(32(38)39)42-28(23)21-24/h1-11,13,19-21H,12,14-18H2,(H,38,39)
InChIKeyQYAFOKQOWGHHMZ-UHFFFAOYSA-N
XLogP6.36
TPSA111.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.63
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-chlorophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
CID 167174265
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
CID 166065079
2-acetyl-N-[2-[2-(3-bromothiophene-2-carbonyl)-2,8-diazaspiro[4.5]decan-8-yl]phenyl]-3-methyl-N-(2-phenylethyl)-1-benzofuran-5-sulfonamide
CID 167174729
ethyl 5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(4-methoxycarbonylphenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylate
CID 166065152
5-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-[2-(2-nitrophenyl)ethyl]sulfamoyl]-3-methyl-1-benzothiophene-2-carboxylic acid
CID 171473646
ethyl 5-[[2-[4-(5-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylate
CID 166065101
3-methyl-5-[[2-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174704
5-[[2-[4-(2,5-dimethylbenzoyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-3-methyl-1-benzofuran-2-carboxylic acid
CID 167174541
7-[[2-[4-(3-bromothiophene-2-carbonyl)-3-methylpiperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-5-methyl-2,3-dihydro-1-benzoxepine-4-carboxylic acid
CID 167174629
3-methyl-5-[2-phenylethyl-[2-[4-[4-(2-phenylethynyl)benzoyl]piperazin-1-yl]phenyl]sulfamoyl]-1-benzofuran-2-carboxylic acid
CID 167174259
2-(dihydroxymethyl)-3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]-1-benzofuran-5-sulfonamide
CID 175638487
3-methyl-N-(2-phenylethyl)-N-[2-[4-[4-(trifluoromethyl)benzoyl]piperazin-1-yl]phenyl]benzenesulfonamide
CID 175795370

Frequently Asked Questions

What is the IUPAC name of 6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid (CID 167174615) is 6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid is O=C(O)c1cc2ccc(S(=O)(=O)N(CCc3ccccc3)c3ccccc3N3CCN(C(=O)c4sccc4Br)CC3)cc2o1.
What is the InChIKey of 6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is QYAFOKQOWGHHMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28BrN3O6S2/c33-25-13-19-43-30(25)31(37)35-17-15-34(16-18-35)26-8-4-5-9-27(26)36(14-12-22-6-2-1-3-7-22)44(40,41)24-11-10-23-20-29(32(38)39)42-28(23)21-24/h1-11,13,19-21H,12,14-18H2,(H,38,39).
What are the key properties of 6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid?
6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 694.63 g/mol, XLogP of 6.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[4-(3-bromothiophene-2-carbonyl)piperazin-1-yl]phenyl]-(2-phenylethyl)sulfamoyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 167174615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).